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Fourier series for the total electrostatic energy

2 Fourier Series for the Total Electrostatic Energy The Coulombic electronic energy of a continuous charge distribution is defined as [Pg.196]

The integration can be performed in reciprocal space, like the reciprocal-space evaluation of the electrostatic potential discussed in chapter 8. According to Parseval s rule (discussed in chapter 5), [Pg.196]

For the periodic crystal, the integral is replaced by a summation. With Eq. (8.16) for d (H), we obtain [Pg.196]

Expression (9.15) gives the total electrostatic energy and not the cohesive energy of a molecular crystal. It ignores the quantum-mechanical nature of the charge distribution an electron cannot interact with itself, but just such a self-energy is included in the expression. [Pg.196]




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